2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene

C21H27F9O — CID 56625739

IUPAC2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene
SMILESCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C21H27F9O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)31-21(29,30)20(27,28)19(25,26)18(23,24)13-22/h9-11,14-15,17H,2-8,12-13H2,1H3
InChIKeyRULHMQQMLNVJIA-UHFFFAOYSA-N
MW466.43 g/mol
LogP7.72
Rot. Bonds10

About 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene

2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene (PubChem CID 56625739) has the molecular formula C21H27F9O and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene
PubChem CID56625739
Molecular FormulaC21H27F9O
Molecular Weight466.43 g/mol
Exact Mass466.19
IUPAC Name2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene
SMILESCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C21H27F9O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)31-21(29,30)20(27,28)19(25,26)18(23,24)13-22/h9-11,14-15,17H,2-8,12-13H2,1H3
InChIKeyRULHMQQMLNVJIA-UHFFFAOYSA-N
XLogP7.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.43
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
5-(2,2-difluoroethenyl)-2-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]oxane
CID 20599859
5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599939
5-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600032
5-fluoro-2-(4-propylcyclohexyl)-5-(trifluoromethoxy)-1H-naphthalene
CID 21870069
6,6-Difluoro-5-methyl-2-[4-(5-methyloxan-2-yl)cyclohexyl]-2,3-dihydropyran
CID 53696108
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
6,6-Difluoro-5-methyl-2-[2-(4-methylcyclohexyl)ethyl]-2,3-dihydropyran
CID 53860640

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene (CID 56625739) is 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene is CCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene?
The InChIKey is RULHMQQMLNVJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F9O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)31-21(29,30)20(27,28)19(25,26)18(23,24)13-22/h9-11,14-15,17H,2-8,12-13H2,1H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene?
2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene has a molecular weight of 466.43 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56625739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).